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概要配置情報関連するPDBエントリー

EX3

概要
表記:2-ethoxy-8-(5-fluoranylpyridin-3-yl)-6-methyl-9-[[4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purine
組成式:C27 H30 F N7 O
電荷:0
化学式量:487.572 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
OpenEye OEToolkits2.0.72-ethoxy-8-(5-fluoranylpyridin-3-yl)-6-methyl-9-[[4-[[(1~{S},4~{S})-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purine

化合物記述子（線形表記）

種別プログラムバージョン表記
InChIInChI1.03InChI=1S/C27H30FN7O/c1-4-36-27-30-17(2)24-26(32-27)35(25(31-24)20-9-21(28)12-29-11-20)14-19-7-5-18(6-8-19)13-34-16-22-10-23(34)15-33(22)3/h5-9,11-12,22-23H,4,10,13-16H2,1-3H3/t22-,23-/m0/s1
InChIKeyInChI1.03RIJUCCOLHSAZPO-GOTSBHOMSA-N
SMILES_CANONICALCACTVS3.385CCOc1nc(C)c2nc(n(Cc3ccc(CN4C[C@@H]5C[C@H]4CN5C)cc3)c2n1)c6cncc(F)c6
SMILESCACTVS3.385CCOc1nc(C)c2nc(n(Cc3ccc(CN4C[CH]5C[CH]4CN5C)cc3)c2n1)c6cncc(F)c6
SMILES_CANONICALOpenEye OEToolkits2.0.7CCOc1nc(c2c(n1)n(c(n2)c3cc(cnc3)F)Cc4ccc(cc4)CN5C[C@@H]6C[C@H]5CN6C)C
SMILESOpenEye OEToolkits2.0.7CCOc1nc(c2c(n1)n(c(n2)c3cc(cnc3)F)Cc4ccc(cc4)CN5CC6CC5CN6C)C

223790

件を2024-08-14に公開中

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